Home > Compound List > Compound details
942282-40-8 molecular structure
click picture or here to close

2-(4-bromo-3-fluorophenyl)acetic acid

ChemBase ID: 61700
Molecular Formular: C8H6BrFO2
Molecular Mass: 233.0344432
Monoisotopic Mass: 231.95351965
SMILES and InChIs

SMILES:
C(=O)(Cc1cc(c(cc1)Br)F)O
Canonical SMILES:
OC(=O)Cc1ccc(c(c1)F)Br
InChI:
InChI=1S/C8H6BrFO2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey:
PSICSVFGBAGWMZ-UHFFFAOYSA-N

Cite this record

CBID:61700 http://www.chembase.cn/molecule-61700.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromo-3-fluorophenyl)acetic acid
IUPAC Traditional name
(4-bromo-3-fluorophenyl)acetic acid
Synonyms
2-(4-bromo-3-fluorophenyl)acetic acid
4-Bromo-3-fluorophenylacetic acid
CAS Number
942282-40-8
MDL Number
MFCD12756200
PubChem SID
162027441
PubChem CID
53434870

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53434870 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8628733  H Acceptors
H Donor LogD (pH = 5.5) -0.06331831 
LogD (pH = 7.4) -0.9663296  Log P 2.5224488 
Molar Refractivity 45.2048 cm3 Polarizability 17.299992 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.42 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle